1-[10-(Pyridin-1-ium-1-yl)decyl]pyridin-1-ium dibromide , CAS No.6266-40-6

CAS: 6266-40-6 Cat. No.: P668140 Molecular Weight: 458.3 PubChem CID: 201563

Synonyms

1-[10-(pyridin-1-ium-1-yl)decyl]pyridin-1-ium dibromide | dEcamethylenebispyridinium dibromide | 1-(10-pyridin-1-ium-1-yldecyl)pyridin-1-ium;dibromide | P.M. 458 | 1,1'-Decamethylenebis(pyridinium bromide) | NSC 36864 | G.L. 110 | Pyridinium, 1,1'-decamet

Storage

Room temperature

Specifications

Synonyms

1-[10-(pyridin-1-ium-1-yl)decyl]pyridin-1-ium dibromide | dEcamethylenebispyridinium dibromide | 1-(10-pyridin-1-ium-1-yldecyl)pyridin-1-ium;dibromide | P.M. 458 | 1, 1'-Decamethylenebis(pyridinium bromide) | NSC 36864 | G.L. 110 | Pyridinium, 1, 1'-decamet

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC=[N+](C=C1)CCCCCCCCCC[N+]2=CC=CC=C2.[Br-].[Br-]
• IUPAC Name: 1-(10-pyridin-1-ium-1-yldecyl)pyridin-1-ium;dibromide
• InChIKey: XZZPVHYTBRRMNM-UHFFFAOYSA-L
• INCHI: 1S/C20H30N2.2BrH/c1(3-5-9-15-21-17-11-7-12-18-21)2-4-6-10-16-22-19-13-8-14-20-22;;/h7-8,11-14,17-20H,1-6,9-10,15-16H2;2*1H/q+2;;/p-2
• Isomeric SMILES: C1=CC=[N+](C=C1)CCCCCCCCCC[N+]2=CC=CC=C2.[Br-].[Br-]
• PubChem CID: 201563
• Molecular Weight: 458.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinium derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinium derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinium derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic bromide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cryptococcus neoformans (21258 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 458.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 458.076 Da
• Monoisotopic Mass: 456.078 Da
• Topological Polar Surface Area: 7.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 216.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3